bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride

C20H30Cl2Zr — CID 52987681

IUPACbis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCC[c-]1ccc(C)c1.CCCC[c-]1ccc(C)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*6-8H,3-5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyLJKJSEVMTCFGSH-UHFFFAOYSA-L
MW432.59 g/mol
LogP0.12
Rot. Bonds6

About bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride

bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride (PubChem CID 52987681) has the molecular formula C20H30Cl2Zr and a molecular weight of 432.59 g/mol. Its IUPAC name is bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
PubChem CID52987681
Molecular FormulaC20H30Cl2Zr
Molecular Weight432.59 g/mol
Exact Mass430.08
IUPAC Namebis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride
SMILESCCCC[c-]1ccc(C)c1.CCCC[c-]1ccc(C)c1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*6-8H,3-5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyLJKJSEVMTCFGSH-UHFFFAOYSA-L
XLogP0.12
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.59
LogP ≤ 50.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(2+)
CID 154068384
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CID 173020507
5-ethyl-2-methylcyclopenta-1,3-diene;vanadium
CID 154419789
5-ethyl-2-methylcyclopenta-1,3-diene;zirconium
CID 154080845
magnesium bis(2,5-dibutylcyclopenta-1,3-diene)
CID 169222882
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CID 154068385
5-butylcyclopenta-1,3-diene;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 159101421
5-butylcyclopenta-1,3-diene;zirconium(3+);difluoride
CID 158815990
bis(5-butylcyclopenta-1,3-diene);titanium(4+);diphenoxide
CID 161081169
1-butylinden-1-ide;carbanide;hafnium
CID 175086172
formaldehyde;hexane;1,4-xylene
CID 143308406
5-butylcyclopenta-1,3-diene;hafnium;1H-inden-1-ide
CID 154419995

Frequently Asked Questions

What is the IUPAC name of bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The IUPAC name of bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride (CID 52987681) is bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride.
What is the SMILES notation for bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The canonical SMILES for bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride is CCCC[c-]1ccc(C)c1.CCCC[c-]1ccc(C)c1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
The InChIKey is LJKJSEVMTCFGSH-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H15.2ClH.Zr/c2*1-3-4-5-10-7-6-9(2)8-10;;;/h2*6-8H,3-5H2,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride?
bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride has a molecular weight of 432.59 g/mol, XLogP of 0.12, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-butyl-2-methylcyclopenta-1,3-diene);zirconium(4+);dichloride is sourced from PubChem (CID 52987681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).